3-(4-ethoxybenzoyloxy)-9,9-dimethyl-9-azabicyclo[3.3.1]nonan-9-ium chloride

• ChemBase编号: 187956
• 分子式: C19H28ClNO3
• 平均质量: 353.88352
• 单一同位素质量: 353.17577144
• SMILES: [N+]1(C2CC(CC1CCC2)OC(=O)c1ccc(cc1)OCC)(C)C.[Cl-]
• Canonical SMILES: CCOc1ccc(cc1)C(=O)OC1CC2CCCC(C1)[N+]2(C)C.[Cl-]
• InChI: InChI=1S/C19H28NO3.ClH/c1-4-22-17-10-8-14(9-11-17)19(21)23-18-12-15-6-5-7-16(13-18)20(15,2)3;/h8-11,15-16,18H,4-7,12-13H2,1-3H3;1H/q+1;/p-1
• InChIKey: RWRVCWDLBIVUSY-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 3-(4-ethoxybenzoyloxy)-9,9-dimethyl-9-azabicyclo[3.3.1]nonan-9-ium chloride
• IUPAC传统名: 3-(4-ethoxybenzoyloxy)-9,9-dimethyl-9-azabicyclo[3.3.1]nonan-9-ium chloride

登记号

• PubChem SID: 164243866
• PubChem CID: 44655903

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.98977077
• LogD (pH = 7.4): -0.98977077
• Log P: -0.98977077
• 摩尔折射率: 102.1422 cm^3
• 极化性: 35.684628 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: Cl-
• 分类: Derivatives & analogs of Natural Compounds